HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | Pna21 (33) | 10.957 | 5.301 | 24.992 | 90.00 | 90.00 | 90.00 | - | - | Download CIF |
| MACE | Pna21 (33) | 11.828 | 6.665 | 19.015 | 90.00 | 90.00 | 90.00 | -904.620 eV | 9.60% | Download CIF |
| MACE-OFF | Pna21 (33) | 11.232 | 5.366 | 23.656 | 90.00 | 90.00 | 90.00 | -170520.903 kJ/mol | 1.51% | Download CIF |
| UMA | Pna21 (33) | 11.198 | 5.482 | 25.291 | 90.00 | 90.00 | 90.00 | -904.185 eV | 1.13% | Download CIF |
| GAFF+MACE | Pna21 (33) | 11.824 | 6.614 | 19.172 | 90.00 | 90.00 | 90.00 | -904.596 eV | 9.33% | Download CIF |
| GAFF+MACE-OFF Best | Pna21 (33) | 10.917 | 5.309 | 24.978 | 90.00 | 90.00 | 90.00 | -170520.573 kJ/mol | 0.10% | Download CIF |
| GAFF+UMA | Pna21 (33) | 11.172 | 5.496 | 25.285 | 90.00 | 90.00 | 90.00 | -904.182 eV | 1.13% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.